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BDBM139073

E3L006018

Internal ID: BDB006018

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13489 Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB006018/BDB006018.sdf

Basic Properties

Compound ID

E3L006018

Internal ID

BDB006018

Molecular formula

C69H80N12O6S2

Molecular weight

1237.611000

Exact mass

1236.576520

XLogP

6.7986

TPSA

211.6200

HBA / HBD

10 / 8

Rotatable bonds

Heavy atoms / rings

89 / 10

Activity summary

IC50 < 30.00000000 nM
3 activity record(s) imported

InChIKey

VRKMQFHUTBZCMK-BICFXTAOSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H]1CN(C(=S)Nc2ccc(Cc3ccc(NC(=S)N4CC[C@H]5CC[C@@H](C(=O)NC(c6ccccc6)c6ccccc6)N5C(=O)[C@@H](NC(=O)[C@H](C)NC)C4)cc3)cc2)CC[C@H]2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O

Aliases

BDBM139073 (preferred) BDBM139073 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P98170	XIAP;API3;BIRC4;IAP3 E3 ubiquitin-protein ligase XIAP	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM139073	medium ; target=E3 ubiquitin-protein ligase XIAP
Q13489	BIRC3;API2;MIHC;RNF49 Baculoviral IAP repeat-containing protein 3	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM139073	medium ; target=Baculoviral IAP repeat-containing protein 3
Q13490	BIRC2;API1;MIHB;RNF48 Baculoviral IAP repeat-containing protein 2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM139073	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM139073	Open	-	10.7270/Q2C24V4C

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CN[C@@H](C)C(=O)N[C@H]1CN(C(=S)Nc2ccc(Cc3ccc(NC(=S)N4CC[C@H]5CC[C@@H](C(=O)NC(c6ccccc6)c6ccccc6)N5C(=O)[C@@H](NC(=O)[C@H](C)NC)C4)cc3)cc2)CC[C@H]2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB006018/BDB006018.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB006018/BDB006018.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB006018/BDB006018.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB006018/BDB006018.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB006018/BDB006018.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM139073	IC50	<300 nM	Uncertain	DOI: 10.7270/Q2C24V4C	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM139073	IC50	<300 nM	Uncertain	DOI: 10.7270/Q2C24V4C	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM139073	IC50	<30 nM	High	DOI: 10.7270/Q2C24V4C	1